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{
"id": "jvasp-43187",
"created_at": "2022-09-04T14:37:43.189288Z",
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"structure_string": "Li2 V2 Fe2 O8\n1.0\n5.715281 -0.000000 -0.000000\n2.857641 4.894214 -0.157878\n2.857641 1.482556 4.666935\nLi V Fe O\n2 2 2 8\ndirect\n0.129570 0.120430 0.120430 Li\n0.870429 0.879570 0.879570 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.499999 0.000000 0.500001 Fe\n0.500000 0.500000 -0.000000 Fe\n0.273377 0.255404 0.255404 O\n0.252339 0.273041 0.722281 O\n0.252340 0.722280 0.273040 O\n0.715814 0.255404 0.255404 O\n0.284185 0.744596 0.744597 O\n0.747660 0.726959 0.277720 O\n0.747659 0.277721 0.726960 O\n0.726622 0.744596 0.744597 O\n",
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{
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"structure_string": "Ba5 Sm8 Mn4 O21\n1.0\n5.517835 -0.000000 1.615078\n2.758918 9.839567 0.807538\n-0.005164 -0.000000 10.250893\nBa Sm Mn O\n5 8 4 21\ndirect\n0.862910 0.675821 0.598361 Ba\n0.461272 0.401639 0.675821 Ba\n0.137092 0.324179 0.401639 Ba\n0.538732 0.598361 0.324179 Ba\n0.000000 0.000000 0.000000 Ba\n0.589912 0.055220 0.764959 Sm\n0.249575 0.914944 0.585911 Sm\n0.645131 0.764960 0.944780 Sm\n0.410091 0.944781 0.235041 Sm\n0.750427 0.085057 0.414089 Sm\n0.164517 0.585910 0.085057 Sm\n0.354870 0.235041 0.055220 Sm\n0.835485 0.414089 0.914943 Sm\n0.041521 0.199159 0.717800 Mn\n0.759322 0.282199 0.199159 Mn\n0.240680 0.717801 0.800842 Mn\n0.958481 0.800841 0.282199 Mn\n0.968992 0.396821 0.665200 O\n0.031010 0.603179 0.334800 O\n0.093137 0.875351 0.407524 O\n0.365813 0.665200 0.603179 O\n0.500662 0.592477 0.875351 O\n0.968489 0.407524 0.124650 O\n0.376014 0.124649 0.592477 O\n0.906864 0.124649 0.592476 O\n0.499339 0.407524 0.124649 O\n0.031513 0.592477 0.875350 O\n0.623990 0.875351 0.407523 O\n0.936486 0.861373 0.772859 O\n0.709345 0.227141 0.861373 O\n0.797859 0.772860 0.138627 O\n0.570717 0.138627 0.227141 O\n0.063517 0.138627 0.227141 O\n0.290658 0.772860 0.138627 O\n0.202144 0.227141 0.861373 O\n0.429285 0.861373 0.772859 O\n0.500001 0.000000 0.000000 O\n0.634190 0.334801 0.396821 O\n",
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"formula_full": "Ba5 Sm8 Mn4 O21",
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{
"id": "jvasp-107863",
"created_at": "2022-09-04T14:37:49.525835Z",
"updated_at": "2022-09-04T14:37:49.525860Z",
"structure_string": "Rb2 Li1 Lu1 Cl6\n1.0\n6.237490 -0.000000 3.601217\n2.079163 5.880762 3.601217\n-0.000000 -0.000000 7.202433\nRb Li Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.748438 0.251562 0.251563 Cl\n0.251562 0.251562 0.748438 Cl\n0.251562 0.748438 0.748438 Cl\n0.251562 0.748438 0.251563 Cl\n0.748438 0.251562 0.748438 Cl\n0.748437 0.748438 0.251563 Cl\n",
"nsites": 10,
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"formula_full": "Rb2 Li1 Lu1 Cl6",
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},
{
"id": "jvasp-57355",
"created_at": "2022-09-04T14:37:43.132651Z",
"updated_at": "2022-09-04T14:37:43.132682Z",
"structure_string": "Ba2 Tb2 Mn4 O12\n1.0\n5.513420 0.012567 0.000000\n0.088489 5.512722 0.000000\n0.000000 0.000000 7.696393\nTb Ba Mn O\n2 2 4 12\ndirect\n0.237458 0.237458 0.500000 Tb\n0.762543 0.762543 0.500000 Tb\n0.247114 0.247114 0.000000 Ba\n0.752886 0.752886 0.000000 Ba\n0.749578 0.250423 0.258415 Mn\n0.250422 0.749578 0.258415 Mn\n0.250422 0.749578 0.741584 Mn\n0.749578 0.250423 0.741584 Mn\n0.730343 0.269658 0.000000 O\n0.500000 0.000000 0.715372 O\n0.000000 0.000000 0.760352 O\n0.500000 0.500000 0.689510 O\n0.000000 0.500000 0.284628 O\n0.269657 0.730343 0.000000 O\n0.500000 0.500000 0.310490 O\n0.193948 0.806052 0.500000 O\n0.000000 0.000000 0.239648 O\n0.500000 0.000000 0.284628 O\n0.806052 0.193948 0.500000 O\n0.000000 0.500000 0.715372 O\n",
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],
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"density_atomic": 0.08550105635525204,
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{
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"created_at": "2022-09-04T14:37:43.111740Z",
"updated_at": "2022-09-04T14:37:43.111761Z",
"structure_string": "Al2 H24 Cl6 O12\n1.0\n7.819564 -0.148076 -1.089050\n-1.230817 7.723509 -1.089050\n-0.128790 -0.148076 7.893986\nAl H Cl O\n2 24 6 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.794232 0.392473 0.586845 H\n0.237506 0.279755 0.537867 H\n0.262493 0.962133 0.220244 H\n0.220244 0.262493 0.962133 H\n0.537867 0.237506 0.279756 H\n0.279755 0.537867 0.237507 H\n0.779755 0.737506 0.037867 H\n0.037867 0.779755 0.737507 H\n0.737506 0.037866 0.779756 H\n0.762493 0.720244 0.462133 H\n0.462132 0.762493 0.720245 H\n0.962132 0.220244 0.262493 H\n0.294233 0.086844 0.892474 H\n0.892473 0.294232 0.086844 H\n0.086844 0.892474 0.294233 H\n0.413155 0.205767 0.607527 H\n0.607526 0.413155 0.205767 H\n0.205767 0.607526 0.413156 H\n0.705766 0.913155 0.107526 H\n0.107526 0.705767 0.913156 H\n0.913155 0.107526 0.705767 H\n0.392473 0.586844 0.794233 H\n0.720244 0.462132 0.762494 H\n0.586844 0.794233 0.392474 H\n0.523024 0.976975 0.250000 Cl\n0.250000 0.523024 0.976975 Cl\n0.976974 0.249999 0.523025 Cl\n0.476975 0.023024 0.750000 Cl\n0.023025 0.750000 0.476975 Cl\n0.749999 0.476975 0.023025 Cl\n0.546553 0.367335 0.296176 O\n0.367335 0.296176 0.546554 O\n0.132665 0.953447 0.203824 O\n0.953446 0.203823 0.132665 O\n0.203824 0.132664 0.953447 O\n0.796175 0.867335 0.046553 O\n0.867334 0.046553 0.796176 O\n0.632664 0.703823 0.453447 O\n0.453446 0.632665 0.703824 O\n0.703823 0.453446 0.632665 O\n0.296176 0.546553 0.367335 O\n0.046553 0.796176 0.867335 O\n",
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],
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"formula_full": "Al2 H24 Cl6 O12",
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{
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"created_at": "2022-09-04T14:38:01.415540Z",
"updated_at": "2022-09-04T14:38:01.415570Z",
"structure_string": "Li1 Ti1 V3 O10\n1.0\n6.596422 0.045765 0.121048\n0.045765 6.596422 -0.121048\n0.083620 -0.083620 4.516637\nLi Ti V O\n1 1 3 10\ndirect\n0.499252 0.999251 -0.000000 Li\n0.751373 0.251373 0.500001 Ti\n0.250319 0.750319 0.500000 V\n0.252408 0.250217 0.624384 V\n0.750218 0.752408 0.375617 V\n0.031627 0.759046 0.300540 O\n0.273772 0.224040 0.265135 O\n0.259047 0.531627 0.699460 O\n0.260324 0.959955 0.739122 O\n0.459956 0.760324 0.260878 O\n0.524215 0.235999 0.742585 O\n0.735998 0.024216 0.257417 O\n0.743701 0.483757 0.286932 O\n0.724039 0.773772 0.734866 O\n0.983757 0.243701 0.713069 O\n",
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{
"id": "jvasp-57352",
"created_at": "2022-09-04T14:37:43.102508Z",
"updated_at": "2022-09-04T14:37:43.102529Z",
"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.045192 0.006688 1.519974\n1.764959 5.781808 1.519974\n0.013349 0.009894 6.813846\nEr Mo Cl O\n2 2 2 8\ndirect\n0.221791 0.221790 0.890903 Er\n0.778209 0.778210 0.109097 Er\n0.637471 0.637470 0.730273 Mo\n0.362529 0.362529 0.269727 Mo\n0.009031 0.009030 0.236977 Cl\n0.990969 0.990969 0.763023 Cl\n0.509221 0.892334 0.845601 O\n0.490779 0.107666 0.154399 O\n0.107666 0.490779 0.154399 O\n0.543706 0.543706 0.199277 O\n0.294987 0.294987 0.537900 O\n0.892334 0.509221 0.845601 O\n0.705013 0.705013 0.462100 O\n0.456294 0.456294 0.800722 O\n",
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{
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"created_at": "2022-09-04T14:37:38.727011Z",
"updated_at": "2022-09-04T14:37:38.727032Z",
"structure_string": "K2 P2 H4 O8\n1.0\n6.031160 -0.018319 -1.917538\n-3.230934 5.092770 -1.917538\n-0.001843 -0.003341 6.291257\nK P H O\n2 2 4 8\ndirect\n0.750853 0.750853 -0.000001 K\n0.500853 0.000853 0.500000 K\n0.234563 0.234562 -0.000000 P\n0.984563 0.484562 0.500000 P\n0.967672 0.398177 0.124014 H\n0.274164 0.843658 0.875986 H\n0.148178 0.217672 0.624014 H\n0.593658 0.524163 0.375986 H\n0.786545 0.520258 0.571120 O\n0.949137 0.215425 0.428880 O\n0.270258 0.036545 0.071120 O\n0.965425 0.199137 0.928880 O\n0.273141 0.702989 0.732163 O\n0.970828 0.540977 0.267837 O\n0.452989 0.523140 0.232162 O\n0.290978 0.220827 0.767838 O\n",
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{
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"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
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{
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"created_at": "2022-09-04T14:37:43.081342Z",
"updated_at": "2022-09-04T14:37:43.081362Z",
"structure_string": "Ca10 As6 O24 F2\n1.0\n-7.013699 -0.044991 -0.046609\n-0.171886 -9.604162 0.017067\n0.313265 4.769583 8.470602\nCa As O F\n10 6 24 2\ndirect\n0.995377 0.358284 0.703925 Ca\n0.004624 0.641716 0.296075 Ca\n0.770278 0.225391 -0.006285 Ca\n0.269558 0.251837 0.248856 Ca\n0.730444 0.748162 0.751144 Ca\n0.498615 0.690419 0.345722 Ca\n0.501387 0.309581 0.654278 Ca\n0.741052 0.008964 0.244071 Ca\n0.258949 0.991036 0.755930 Ca\n0.229723 0.774609 0.006285 Ca\n0.764723 0.387269 0.370449 As\n0.766523 0.974425 0.604612 As\n0.721553 0.627466 0.024497 As\n0.235279 0.612730 0.629551 As\n0.233478 0.025574 0.395388 As\n0.278449 0.372534 0.975503 As\n0.448436 0.098383 0.377470 O\n0.781982 0.308099 0.494448 O\n0.200338 0.124194 0.596271 O\n0.285888 0.483986 0.880086 O\n0.714113 0.516014 0.119914 O\n0.706967 0.587145 0.468868 O\n0.241390 0.822246 0.308024 O\n0.452527 0.228528 0.896288 O\n0.293035 0.412855 0.531132 O\n0.547474 0.771472 0.103712 O\n0.799664 0.875806 0.403729 O\n0.398214 0.730549 0.775632 O\n0.711699 0.520359 0.822129 O\n0.062751 0.276053 0.915146 O\n0.218019 0.691901 0.505553 O\n0.929655 0.925200 0.709546 O\n0.034790 0.628149 0.733771 O\n0.758612 0.177754 0.691976 O\n0.288302 0.479641 0.177871 O\n0.601788 0.269451 0.224368 O\n0.551566 0.901617 0.622531 O\n0.937250 0.723947 0.084854 O\n0.070346 0.074799 0.290454 O\n0.965212 0.371851 0.266229 O\n0.756682 0.978474 0.992145 F\n0.243319 0.021526 0.007855 F\n",
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{
"id": "jvasp-40475",
"created_at": "2022-09-04T14:37:49.457137Z",
"updated_at": "2022-09-04T14:37:49.457159Z",
"structure_string": "Li5 Si2 Bi1 O8\n1.0\n3.724233 3.892284 -0.038264\n-3.724233 3.892284 0.038264\n-0.072884 0.000000 6.405369\nLi Si Bi O\n5 2 1 8\ndirect\n0.186281 0.830550 0.529845 Li\n0.673576 0.673575 0.750000 Li\n0.324927 0.324927 0.750000 Li\n0.288639 0.288639 0.250000 Li\n0.830551 0.186280 0.970155 Li\n0.177001 0.838780 0.986037 Si\n0.838781 0.177000 0.513963 Si\n0.680528 0.680527 0.250000 Bi\n0.320853 0.699733 0.796208 O\n0.253528 0.699361 0.220243 O\n0.138210 0.209182 0.503760 O\n0.810536 0.868310 0.534367 O\n0.209183 0.138210 0.996240 O\n0.868311 0.810535 0.965633 O\n0.699733 0.320853 0.703793 O\n0.699361 0.253527 0.279758 O\n",
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},
{
"id": "jvasp-107862",
"created_at": "2022-09-04T14:37:49.447276Z",
"updated_at": "2022-09-04T14:37:49.447296Z",
"structure_string": "Rb2 In1 Sb1 I6\n1.0\n7.561119 -0.000000 4.365414\n2.520373 7.128692 4.365414\n-0.000000 -0.000000 8.730829\nRb In Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.754721 0.245279 0.245279 I\n0.245279 0.245279 0.754721 I\n0.245279 0.754721 0.754721 I\n0.245279 0.754721 0.245279 I\n0.754721 0.245279 0.754721 I\n0.754721 0.754721 0.245279 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Sb",
"I"
],
"chemical_system": "I-In-Rb-Sb",
"density": 4.124678157644325,
"density_atomic": 0.0212494940192209,
"volume": 470.5994406716064,
"volume_molar": 28.340160733016827,
"formula_full": "Rb2 In1 Sb1 I6",
"formula_reduced": "Rb2InSbI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}